(1S,6S)-6-(2,3,3-trichloroprop-2-enoxycarbonyl)cyclohex-3-ene-1-carboxylic acid

C11H11Cl3O4 — CID 747385

IUPAC(1S,6S)-6-(2,3,3-trichloroprop-2-enoxycarbonyl)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1CC=CC[C@@H]1C(=O)OCC(Cl)=C(Cl)Cl
InChIInChI=1S/C11H11Cl3O4/c12-8(9(13)14)5-18-11(17)7-4-2-1-3-6(7)10(15)16/h1-2,6-7H,3-5H2,(H,15,16)/t6-,7-/m0/s1
InChIKeyWKHHLRIEEVZRNK-BQBZGAKWSA-N
MW313.56 g/mol
LogP3.08
Rot. Bonds4

About (1S,6S)-6-(2,3,3-trichloroprop-2-enoxycarbonyl)cyclohex-3-ene-1-carboxylic acid

(1S,6S)-6-(2,3,3-trichloroprop-2-enoxycarbonyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 747385) has the molecular formula C11H11Cl3O4 and a molecular weight of 313.56 g/mol. Its IUPAC name is (1S,6S)-6-(2,3,3-trichloroprop-2-enoxycarbonyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6S)-6-(2,3,3-trichloroprop-2-enoxycarbonyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID747385
Molecular FormulaC11H11Cl3O4
Molecular Weight313.56 g/mol
Exact Mass311.97
IUPAC Name(1S,6S)-6-(2,3,3-trichloroprop-2-enoxycarbonyl)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1CC=CC[C@@H]1C(=O)OCC(Cl)=C(Cl)Cl
InChIInChI=1S/C11H11Cl3O4/c12-8(9(13)14)5-18-11(17)7-4-2-1-3-6(7)10(15)16/h1-2,6-7H,3-5H2,(H,15,16)/t6-,7-/m0/s1
InChIKeyWKHHLRIEEVZRNK-BQBZGAKWSA-N
XLogP3.08
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.56
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,6S)-6-(2,3,3-trichloroprop-2-enoxycarbonyl)cyclohex-3-ene-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-6-(2,3,3-trichloroprop-2-enoxycarbonyl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6S)-6-(2,3,3-trichloroprop-2-enoxycarbonyl)cyclohex-3-ene-1-carboxylic acid (CID 747385) is (1S,6S)-6-(2,3,3-trichloroprop-2-enoxycarbonyl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6S)-6-(2,3,3-trichloroprop-2-enoxycarbonyl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6S)-6-(2,3,3-trichloroprop-2-enoxycarbonyl)cyclohex-3-ene-1-carboxylic acid is O=C(O)[C@H]1CC=CC[C@@H]1C(=O)OCC(Cl)=C(Cl)Cl.
What is the InChIKey of (1S,6S)-6-(2,3,3-trichloroprop-2-enoxycarbonyl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is WKHHLRIEEVZRNK-BQBZGAKWSA-N. The full InChI is InChI=1S/C11H11Cl3O4/c12-8(9(13)14)5-18-11(17)7-4-2-1-3-6(7)10(15)16/h1-2,6-7H,3-5H2,(H,15,16)/t6-,7-/m0/s1.
What are the key properties of (1S,6S)-6-(2,3,3-trichloroprop-2-enoxycarbonyl)cyclohex-3-ene-1-carboxylic acid?
(1S,6S)-6-(2,3,3-trichloroprop-2-enoxycarbonyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 313.56 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-6-(2,3,3-trichloroprop-2-enoxycarbonyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 747385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).